Generation of a large structure (105atoms) of amorphous Si using molecular dynamics
- 23 September 1991
- journal article
- Published by IOP Publishing in Journal of Physics: Condensed Matter
- Vol. 3 (38) , 7241-7254
- https://doi.org/10.1088/0953-8984/3/38/002
Abstract
A method for generating amorphous tetrahedral structures having 13824 and 110592 atoms is presented. The authors took the Wooten, Winer and Weaire amorphous model (1985) of 216 atoms and put together a number of these blocks. This larger structure was annealed using molecular dynamics and then cooled. Comparison with experiment was carried out using the structure factors calculated directly. Very good agreement has been attained. The generated structures contrary to the original www model, contain coordination defects.Keywords
This publication has 35 references indexed in Scilit:
- Interatomic potential for silicon clusters, crystals, and surfacesPhysical Review B, 1990
- Lattice Dynamics of Silicon with Empirical Many-Body PotentialsPhysical Review Letters, 1988
- Structural, Dymanical, and Electronic Properties of Amorphous Silicon: Anab initioMolecular-Dynamics StudyPhysical Review Letters, 1988
- Application of the Embedded-Atom Method to Covalent Materials: A Semiempirical Potential for SiliconPhysical Review Letters, 1987
- Generation of amorphous-silicon structures with use of molecular-dynamics simulationsPhysical Review B, 1987
- New classical models for silicon structural energiesPhysical Review B, 1987
- Phase diagram of silicon by molecular dynamicsPhysical Review B, 1987
- Molecular-dynamics simulation of amorphous germaniumPhysical Review B, 1986
- Unified Approach for Molecular Dynamics and Density-Functional TheoryPhysical Review Letters, 1985
- Molecular dynamics simulations at constant pressure and/or temperatureThe Journal of Chemical Physics, 1980